2H-1,3-benzodioxole-5-carboxamide

• ChemBase ID: 80447
• Molecular Formular: C8H7NO3
• Molecular Mass: 165.14608
• Monoisotopic Mass: 165.04259309
• SMILES: O1c2c(ccc(c2)C(=O)N)OC1
• Canonical SMILES: NC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C8H7NO3/c9-8(10)5-1-2-6-7(3-5)12-4-11-6/h1-3H,4H2,(H2,9,10)
• InChIKey: HUSYTLMIRXITQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2H-1,3-benzodioxole-5-carboxamide
• IUPAC Traditional name: 2H-1,3-benzodioxole-5-carboxamide
• Synonyms: 1,3-benzodioxole-5-carboxamide; 2H-1,3-benzodioxole-5-carboxamide

Database IDs

• CAS Number: 4847-94-3
• MDL Number: MFCD00225496
• PubChem SID: 162067567
• PubChem CID: 230365

CALCULATED PROPERTIES

• Acid pKa: 14.162216
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4471195
• LogD (pH = 7.4): 0.44711965
• Log P: 0.44711956
• Molar Refractivity: 40.9033 cm^3
• Polarizability: 15.684816 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166 - 168°C
• Hydrophobicity(logP): 0.324

Product Information

• Purity: 95%